2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol

C61H68N22O3 — CID 159685237

About 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol

2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol (PubChem CID 159685237) has the molecular formula C61H68N22O3 and a molecular weight of 1157.37 g/mol. Its IUPAC name is 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol.

Molecular Properties

• Compound Name: 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol
• PubChem CID: 159685237
• Molecular Formula: C61H68N22O3
• Molecular Weight: 1157.37 g/mol
• Exact Mass: 1156.58
• IUPAC Name: 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol
• SMILES: Cn1cc(-c2ccc(-c3cnc(N4CCC(C)(N)C4)nn3)c(O)c2)cn1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(C3CCCN3)C2)nn1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(CNCc3ccccn3)C2)nn1
• InChI: InChI=1S/C23H24N8O.C20H23N7O.C18H21N7O/c32-22-9-17(18-11-27-28-12-18)4-5-20(22)21-14-26-23(30-29-21)31-8-6-16(15-31)10-24-13-19-3-1-2-7-25-19;28-19-8-13(15-9-23-24-10-15)3-4-16(19)18-11-22-20(26-25-18)27-7-5-14(12-27)17-2-1-6-21-17;1-18(19)5-6-25(11-18)17-20-9-15(22-23-17)14-4-3-12(7-16(14)26)13-8-21-24(2)10-13/h1-5,7,9,11-12,14,16,24,32H,6,8,10,13,15H2,(H,27,28);3-4,8-11,14,17,21,28H,1-2,5-7,12H2,(H,23,24);3-4,7-10,26H,5-6,11,19H2,1-2H3
• InChIKey: MVRYHYCKCUUSNV-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 324.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1157.37
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol?

The IUPAC name of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol (CID 159685237) is 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol.

What is the SMILES notation for 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol?

The canonical SMILES for 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol is Cn1cc(-c2ccc(-c3cnc(N4CCC(C)(N)C4)nn3)c(O)c2)cn1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(C3CCCN3)C2)nn1.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCC(CNCc3ccccn3)C2)nn1.

What is the InChIKey of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol?

The InChIKey is MVRYHYCKCUUSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O.C20H23N7O.C18H21N7O/c32-22-9-17(18-11-27-28-12-18)4-5-20(22)21-14-26-23(30-29-21)31-8-6-16(15-31)10-24-13-19-3-1-2-7-25-19;28-19-8-13(15-9-23-24-10-15)3-4-16(19)18-11-22-20(26-25-18)27-7-5-14(12-27)17-2-1-6-21-17;1-18(19)5-6-25(11-18)17-20-9-15(22-23-17)14-4-3-12(7-16(14)26)13-8-21-24(2)10-13/h1-5,7,9,11-12,14,16,24,32H,6,8,10,13,15H2,(H,27,28);3-4,8-11,14,17,21,28H,1-2,5-7,12H2,(H,23,24);3-4,7-10,26H,5-6,11,19H2,1-2H3.

What are the key properties of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol?

2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol has a molecular weight of 1157.37 g/mol, XLogP of 6.43, 14 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 159685237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).